(3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C12H16BrNO3S — CID 46862810

IUPAC(3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1
InChIInChI=1S/C12H16BrNO3S/c1-8(2)5-10-7-17-11-6-9(13)3-4-12(11)18(15,16)14-10/h3-4,6,8,10,14H,5,7H2,1-2H3/t10-/m0/s1
InChIKeyCXODCQQPCYNKTJ-JTQLQIEISA-N
MW334.24 g/mol
LogP2.53
Rot. Bonds2

About (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 46862810) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID46862810
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name(3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1
InChIInChI=1S/C12H16BrNO3S/c1-8(2)5-10-7-17-11-6-9(13)3-4-12(11)18(15,16)14-10/h3-4,6,8,10,14H,5,7H2,1-2H3/t10-/m0/s1
InChIKeyCXODCQQPCYNKTJ-JTQLQIEISA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 46862810) is (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1.
What is the InChIKey of (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is CXODCQQPCYNKTJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-8(2)5-10-7-17-11-6-9(13)3-4-12(11)18(15,16)14-10/h3-4,6,8,10,14H,5,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 334.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-3-(2-methylpropyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 46862810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).